2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one

C25H25N3O5 — CID 2888394

IUPAC2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
SMILESCCCN1C(=O)c2ccccc2NC1c1ccc(OC)c(COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H25N3O5/c1-3-14-27-24(26-22-7-5-4-6-21(22)25(27)29)17-8-13-23(32-2)18(15-17)16-33-20-11-9-19(10-12-20)28(30)31/h4-13,15,24,26H,3,14,16H2,1-2H3
InChIKeyBZISGYMOSKXVAH-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.16
Rot. Bonds8

About 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one

2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one (PubChem CID 2888394) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
PubChem CID2888394
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one
SMILESCCCN1C(=O)c2ccccc2NC1c1ccc(OC)c(COc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C25H25N3O5/c1-3-14-27-24(26-22-7-5-4-6-21(22)25(27)29)17-8-13-23(32-2)18(15-17)16-33-20-11-9-19(10-12-20)28(30)31/h4-13,15,24,26H,3,14,16H2,1-2H3
InChIKeyBZISGYMOSKXVAH-UHFFFAOYSA-N
XLogP5.16
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one (CID 2888394) is 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one is CCCN1C(=O)c2ccccc2NC1c1ccc(OC)c(COc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one?
The InChIKey is BZISGYMOSKXVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-3-14-27-24(26-22-7-5-4-6-21(22)25(27)29)17-8-13-23(32-2)18(15-17)16-33-20-11-9-19(10-12-20)28(30)31/h4-13,15,24,26H,3,14,16H2,1-2H3.
What are the key properties of 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one?
2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one has a molecular weight of 447.49 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-3-propyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 2888394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).